O-pentadecyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate

C20H37NO3S2 — CID 43827409

IUPACO-pentadecyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate
SMILESCCCCCCCCCCCCCCCOC(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C20H37NO3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-24-20(25)21-19-15-17-26(22,23)18-19/h15H,2-14,16-18H2,1H3,(H,21,25)
InChIKeyFLKCYLFHVPKEPI-UHFFFAOYSA-N
MW403.65 g/mol
LogP5.28
Rot. Bonds15

About O-pentadecyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate

O-pentadecyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate (PubChem CID 43827409) has the molecular formula C20H37NO3S2 and a molecular weight of 403.65 g/mol. Its IUPAC name is O-pentadecyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate.

Molecular Properties

Compound NameO-pentadecyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate
PubChem CID43827409
Molecular FormulaC20H37NO3S2
Molecular Weight403.65 g/mol
Exact Mass403.22
IUPAC NameO-pentadecyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate
SMILESCCCCCCCCCCCCCCCOC(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C20H37NO3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-24-20(25)21-19-15-17-26(22,23)18-19/h15H,2-14,16-18H2,1H3,(H,21,25)
InChIKeyFLKCYLFHVPKEPI-UHFFFAOYSA-N
XLogP5.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.65
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-octyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate
CID 43828188
heptyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamodithioate
CID 43828197
O-(1-chloro-4-propoxybutan-2-yl) N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate
CID 43827664
O-undecyl N-methylcarbamothioate
CID 3037483
O-heptyl N-methylcarbamothioate
CID 122425095
O-decyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate
CID 43828264
O-undecyl N-(4-chloro-1,1-dioxothiolan-3-yl)carbamothioate
CID 102566870
O-hexadecyl N-(4-nitrophenyl)carbamothioate
CID 57068137
O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 43828451
O-dodecyl N-butylcarbamothioate
CID 3004093
methyl 5-iodo-2-(nonoxycarbothioylamino)benzoate
CID 22116537
O-butyl N-octylcarbamothioate
CID 3037485

Frequently Asked Questions

What is the IUPAC name of O-pentadecyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate?
The IUPAC name of O-pentadecyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate (CID 43827409) is O-pentadecyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate.
What is the SMILES notation for O-pentadecyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate?
The canonical SMILES for O-pentadecyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate is CCCCCCCCCCCCCCCOC(=S)NC1=CCS(=O)(=O)C1.
What is the InChIKey of O-pentadecyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate?
The InChIKey is FLKCYLFHVPKEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-24-20(25)21-19-15-17-26(22,23)18-19/h15H,2-14,16-18H2,1H3,(H,21,25).
What are the key properties of O-pentadecyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate?
O-pentadecyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate has a molecular weight of 403.65 g/mol, XLogP of 5.28, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-pentadecyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate is sourced from PubChem (CID 43827409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).